| Title: | Mannich_R_initial_TS24_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490254 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C53H48N3O11PSi |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( wB97XD ) |
| Symmetry : | -- |
| Temperature | 298.15 K |
| Pressure | 1.00 atm |
| 117 | |||
|---|---|---|---|
| Mannich_R_initial_TS24_0 | |||
| C | 1.013240 | -3.696015 | -0.417353 |
| H | 1.025140 | -5.297895 | -1.836147 |
| C | 1.580016 | -4.452827 | -1.417865 |
| C | 3.067717 | -2.338283 | -0.304397 |
| C | 1.790254 | -2.632283 | 0.132209 |
| C | 3.270330 | 0.033843 | 0.406018 |
| C | 3.824579 | -1.234160 | 0.349614 |
| C | 5.289687 | 0.952835 | 1.341183 |
| C | 4.011206 | 1.160412 | 0.877393 |
| H | 5.873497 | 1.805457 | 1.701532 |
| O | 2.001569 | 0.229726 | -0.061013 |
| O | 1.251933 | -1.876216 | 1.131266 |
| P | 0.705780 | -0.358042 | 0.799622 |
| O | 0.533705 | 0.355757 | 2.089122 |
| O | -0.401976 | -0.450232 | -0.233110 |
| H | -1.398724 | 0.535504 | -1.287669 |
| H | -6.408372 | -2.055729 | -2.902424 |
| C | -5.543275 | -1.430655 | -2.664741 |
| C | -3.333741 | 0.156620 | -2.012570 |
| C | -4.700125 | -1.799832 | -1.621608 |
| C | -5.277823 | -0.279795 | -3.407644 |
| C | -4.169504 | 0.496399 | -3.082672 |
| C | -3.580238 | -1.027351 | -1.282486 |
| H | -4.902310 | -2.698975 | -1.033302 |
| H | -5.917896 | 0.006056 | -4.246022 |
| H | -3.934791 | 1.383249 | -3.677688 |
| N | -2.243733 | 0.991574 | -1.669433 |
| C | -2.297662 | 2.329695 | -1.671826 |
| H | -3.218687 | 2.757077 | -2.078439 |
| C | -1.072689 | 3.117444 | -1.902954 |
| C | 1.206246 | 4.643467 | -2.477926 |
| C | -1.193857 | 4.441336 | -2.351095 |
| C | 0.208198 | 2.563140 | -1.757215 |
| C | 1.335156 | 3.321592 | -2.050304 |
| C | -0.061873 | 5.204319 | -2.625143 |
| H | -2.186423 | 4.875343 | -2.496423 |
| H | 0.346395 | 1.533578 | -1.421462 |
| H | 2.323194 | 2.871194 | -1.930077 |
| H | -0.169895 | 6.238332 | -2.962717 |
| H | 2.095851 | 5.242200 | -2.692737 |
| O | -2.850854 | -1.420683 | -0.235251 |
| H | -1.930024 | -1.040243 | -0.180216 |
| C | 3.459815 | 2.541205 | 0.810971 |
| C | -2.812350 | 3.096045 | 0.373135 |
| C | -3.916970 | 2.249579 | 0.398067 |
| O | -3.862867 | 1.025611 | 0.819091 |
| Si | -4.054230 | 0.190791 | 2.339909 |
| C | -2.473483 | -0.630199 | 2.852850 |
| C | -5.415028 | -1.050765 | 2.041379 |
| C | -4.565740 | 1.557060 | 3.518630 |
| O | -5.049438 | 2.654001 | -0.161299 |
| C | -6.126598 | 1.736748 | -0.290687 |
| H | -2.606035 | -1.020922 | 3.879665 |
| H | -1.590148 | 0.030953 | 2.847372 |
| H | -2.255675 | -1.484980 | 2.192540 |
| H | -5.457648 | -1.777949 | 2.871989 |
| H | -5.209755 | -1.620346 | 1.119505 |
| H | -6.410938 | -0.585782 | 1.944654 |
| H | -4.794370 | 1.139553 | 4.515748 |
| H | -5.466586 | 2.090836 | 3.165774 |
| H | -3.755119 | 2.296666 | 3.645332 |
| H | -6.565584 | 1.514122 | 0.695768 |
| H | -5.796764 | 0.802558 | -0.772794 |
| H | -6.871661 | 2.244075 | -0.917607 |
| C | -0.373166 | -3.960349 | 0.045267 |
| C | -1.369481 | -4.267112 | -0.893563 |
| C | -2.681864 | -4.495267 | -0.501623 |
| C | -2.999194 | -4.403457 | 0.848036 |
| C | -2.031012 | -4.138382 | 1.810819 |
| C | -0.721601 | -3.917578 | 1.404961 |
| H | -1.122517 | -4.284788 | -1.957953 |
| H | -3.461603 | -4.705600 | -1.233775 |
| N | -4.397719 | -4.531786 | 1.266896 |
| H | -2.313486 | -4.089161 | 2.862764 |
| H | 0.037877 | -3.692622 | 2.154213 |
| C | 2.251058 | 2.885364 | 1.432741 |
| C | 1.752749 | 4.179099 | 1.326568 |
| C | 2.456485 | 5.120405 | 0.584819 |
| C | 3.679791 | 4.822427 | -0.005216 |
| C | 4.176946 | 3.529686 | 0.118825 |
| H | 1.684120 | 2.127893 | 1.982929 |
| H | 0.812095 | 4.463490 | 1.797803 |
| N | 1.858427 | 6.444123 | 0.362395 |
| H | 4.210219 | 5.587654 | -0.573013 |
| H | 5.123759 | 3.269007 | -0.362475 |
| O | -5.244581 | -4.613751 | 0.398229 |
| O | -4.637018 | -4.533885 | 2.455163 |
| O | 0.788134 | 6.676049 | 0.882941 |
| O | 2.460579 | 7.221137 | -0.348613 |
| C | 2.865707 | -4.165015 | -1.942126 |
| C | 3.613439 | -3.078078 | -1.405838 |
| C | 3.406721 | -4.926261 | -3.014882 |
| C | 4.625532 | -4.607649 | -3.560127 |
| H | 2.825675 | -5.766785 | -3.406720 |
| H | 5.030732 | -5.195669 | -4.388265 |
| C | 4.860745 | -2.757353 | -2.011431 |
| H | 5.429777 | -1.901593 | -1.643459 |
| C | 5.351498 | -3.501102 | -3.057772 |
| H | 6.310339 | -3.231940 | -3.509730 |
| C | 5.117902 | -1.456562 | 0.928921 |
| C | 5.859624 | -0.343447 | 1.415147 |
| C | 5.684790 | -2.754717 | 1.067778 |
| C | 6.928389 | -2.927411 | 1.626337 |
| H | 5.114999 | -3.625048 | 0.736031 |
| H | 7.339958 | -3.935399 | 1.729485 |
| C | 7.148943 | -0.551354 | 1.977859 |
| C | 7.677659 | -1.814309 | 2.077879 |
| H | 7.709100 | 0.315986 | 2.340495 |
| H | 8.667836 | -1.965153 | 2.516726 |
| C | -3.045128 | 4.577312 | 0.207996 |
| H | -2.096132 | 5.096047 | -0.003234 |
| H | -3.765928 | 4.807431 | -0.593618 |
| H | -3.447531 | 5.007673 | 1.144581 |
| C | -1.600850 | 2.668212 | 1.152295 |
| H | -1.693942 | 2.897688 | 2.231054 |
| H | -1.405744 | 1.591166 | 1.058039 |
| H | -0.709220 | 3.197496 | 0.781406 |
| Charge: | 0 |
| Multiplicity: | 1 |